From owner-chemistry@ccl.net Thu Jul 13 03:18:01 2017 From: "jiandong Guo guojiandong13]*[mails.ucas.ac.cn" To: CCL Subject: CCL:G: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52884-170713020649-5081-+U5AKrJKf0UwziNjq9tGUA%a%server.ccl.net> X-Original-From: "jiandong Guo" Date: Thu, 13 Jul 2017 02:06:45 -0400 Sent to CCL by: "jiandong Guo" [guojiandong13|a|mails.ucas.ac.cn] Dear everyone My name is Jiandong Guo, a student from Chinese academy of sciences. Recently, I come across a problem about how to calculate the probability jumping from the closed shell singlet state to open shell singlet state(symmetry broken) using Gaussian software. I know the conversion from singlet to triplet through spin-orbit coupling ,but I do not know how to converse from closed shell singlet state to open shell singlet state. Could someone give me some suggestions? I would like to know the key word to finish this task. Would you like to give me a example? Best Wishes Jiandong Guo From owner-chemistry@ccl.net Thu Jul 13 05:39:01 2017 From: "Dr.N Sukumar n.sukumar- -snu.edu.in" To: CCL Subject: CCL:G: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52885-170713053021-8441-pNhmntXPTuOr6ODLLFC6aQ/./server.ccl.net> X-Original-From: "Dr.N Sukumar" Content-Type: multipart/alternative; boundary="f403045e7c7a78de2c05542f9427" Date: Thu, 13 Jul 2017 15:00:14 +0530 MIME-Version: 1.0 Sent to CCL by: "Dr.N Sukumar" [n.sukumar-*-snu.edu.in] --f403045e7c7a78de2c05542f9427 Content-Type: text/plain; charset="UTF-8" Wouldn't a simple one-electron excitation from a closed shell singlet state yield an open shell singlet? *N. SukumarProfessor of ChemistryDirector, Center for Informatics**Shiv Nadar University, India* On Thu, Jul 13, 2017 at 11:36 AM, jiandong Guo guojiandong13]*[ mails.ucas.ac.cn wrote: > > Sent to CCL by: "jiandong Guo" [guojiandong13|a|mails.ucas.ac.cn] > Dear everyone > My name is Jiandong Guo, a student from Chinese academy of sciences. > Recently, I come across a problem about how to calculate the probability > jumping from the closed shell singlet state to open shell singlet > state(symmetry broken) using Gaussian software. I know the conversion from > singlet to triplet through spin-orbit coupling ,but I do not know how to > converse from closed shell singlet state to open shell singlet state. Could > someone give me some suggestions? I would like to know the key word to > finish > this task. Would you like to give me a example? > > Best Wishes > > Jiandong Guo> > > --f403045e7c7a78de2c05542f9427 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Wouldn't a simple one-electron excitation from a close= d shell singlet state yield an open shell singlet?

N. Sukumar
Professor of Chemistry
Director, Center for InformaticsShiv Nadar University, India

<= /div>

On Thu, Jul 13, 2017 at 11:36 AM, jiandong G= uo guojiandong13]*[mails.ucas.ac.cn= <owner-chemistry _ ccl.net> wrote:

Sent to CCL by: "jiandong=C2=A0 Guo" [guojiandong13|a|mails.ucas.ac.cn]
Dear everyone
=C2=A0 =C2=A0 =C2=A0My name is Jiandong Guo, a student from Chinese academy= of sciences.
Recently, I come across a problem about how to calculate the probability jumping from the closed shell singlet state to open shell singlet
state(symmetry broken) using Gaussian software. I know the conversion from<= br> singlet to triplet through spin-orbit coupling ,but=C2=A0 I do not know how= to
converse from closed shell singlet state to open shell singlet state. Could=
someone give me some suggestions? I would like to know the key word to fini= sh
this task. Would you like to give me a example?

Best Wishes

Jiandong Guo



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--f403045e7c7a78de2c05542f9427-- From owner-chemistry@ccl.net Thu Jul 13 08:05:00 2017 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor+/-fluor.quimica.uniovi.es" To: CCL Subject: CCL: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52886-170713075032-12454-2m9IVK4Vkg2A2IFsMvwTvg/./server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Thu, 13 Jul 2017 13:18:28 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor---fluor.quimica.uniovi.es] On Thu, Jul 13, 2017 at 03:00:14PM +0530, Dr.N Sukumar n.sukumar- -snu.edu.in wrote: > Wouldn't a simple one-electron excitation from a closed shell singlet state > yield an open shell singlet? There is no such a thing as a open shell singlet. The singlet, doublet, etc describes the nultiplicity of the electronic state. The spin multiplicity, in particular, describes the 2S+1 value, being S que spin quantum number. A singlet corresponds to a S=0 value and it *must* correspond to a closed shell. The excitation of a single electron to form a doublet means a transfer to S=1/2. You can try studying any basic book on electronic spectroscopy, for instance. Best regards, Dr. Víctor Luaña -- . . "Half of the US people use twitter to form its opinion and half / `' \ also elect the US president. I only hope they are not the same /(o)(o)\ half". --From a sentence by Gore Vidal /`. \/ .'\ / '`'` \ | \'`'`/ | | |'`'`| | \/`'`'`'\/ ==(((==)))===================================+=========================== ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Thu Jul 13 09:27:00 2017 From: "Elsaid Younes elkhot]*[gmail.com" To: CCL Subject: CCL: Supervision! Message-Id: <-52887-170713071236-7644-Q69bv1hjkDD0dTl9dAwdXA _ server.ccl.net> X-Original-From: Elsaid Younes Content-Type: multipart/alternative; boundary="001a1147df48290f0a0554310239" Date: Thu, 13 Jul 2017 13:12:29 +0200 MIME-Version: 1.0 Sent to CCL by: Elsaid Younes [elkhot^gmail.com] --001a1147df48290f0a0554310239 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear all! By way of introduction: I am an enthusiastic person from Egypt who completed his master in theoretical chemistry department, Lund University, Sweden in 2014. My master thesis title thesis was =E2=80=9CStructural Prope= rties of Casein Micelles in Milk.=E2=80=9D Given my knowledge and experience, I wish= to apply my academic research and utilize my statistical skills. I did my master project on protein simulation. I studied the effect of external circumstances on electrostatic interactions among the aggregates of the proteins of milk. I did use MOLSIM program during my master project, which is a program was developed in Lund University to perform Monte Carlo and molecular dynamics simulations. I have a neuromuscular disease called Friedreich's ataxia therefore I am a wheelchair user. Being on a wheelchair gives me a different perspective towards many things. I got some online training with a nice professor, and I become familiar with molecular dynamic simulations using gromacs program as well as dealing with cluster. I have read some papers About (QTAIM) quantum theory of atoms in molecules, and found it interested. In addition, I am familiar with programming by FORTRAN and Python languages. After applying for thousands of position with my poor grades, however I believe that I can handle a PhD position. I think I have to find a way to publish papers to prove that I can handle a PhD. I welcome any opportunity to discuss my research capabilities and interests= . Sincerely, Elsaid Mohamed Skype: elkhot83 --001a1147df48290f0a0554310239 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear all!

By way of introduction: I am an enthusiastic person from Egypt who= completed his master in theoretical chemistry department, Lund University,= Sweden in 2014. My master thesis title thesis was =E2=80=9CStructural Prop= erties of Casein Micelles in Milk.=E2=80=9D Given my knowledge and experien= ce, I wish to apply my academic research and utilize my statistical skills.=

I did my master project on protein simulation. I= studied the effect of external circumstances on electrostatic interactions= among the aggregates of the proteins of milk. I did use MOLSIM program dur= ing my master project, which is a program was developed in Lund University = to perform Monte Carlo and molecular dynamics simulations.

I have a neuromuscular disease called Friedreich's ataxia th= erefore I am a wheelchair user. Being on a wheelchair gives me a different = perspective towards many things.

I got some onlin= e training with a nice professor, and I become familiar with molecular dyna= mic simulations using gromacs program as well as dealing with cluster. I ha= ve read some papers About (QTAIM) quantum theory of atoms in molecules, and= found it interested.

In addition, I am familiar = with programming by FORTRAN and Python languages.=C2=A0

After applying for thousands of position with my poor grades, howeve= r I believe that I can handle a PhD position. I think I have to find a way = to publish papers to prove that I can handle a PhD.

I welcome any opportunity to discuss my research capabilities and intere= sts.

Sincerely,

Elsaid = Mohamed
Skype: elkhot83
--001a1147df48290f0a0554310239-- From owner-chemistry@ccl.net Thu Jul 13 10:02:01 2017 From: "Norrby, Per-Ola Per-Ola.Norrby-,-astrazeneca.com" To: CCL Subject: CCL:G: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52888-170713091751-4347-1395kTmPino6/RGYr0lDVg]_[server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 13 Jul 2017 13:17:41 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby-.-astrazeneca.com] It's not entirely clear what you mean. If you want to investigate the nature of excited singlet states and the excitation energies between them, you could, for example, use TDDFT. If instead you want to check the hypothesis that the lowest energy state given a particular level of theory is open-shell (that is, a singlet biradical), then you can do an unrestricted calculation, but you must make sure to start from a guess where the alpha and beta orbitals are not identical. Such a starting guess can be generated using "guess=mix", or you can use the orbitals from an unrestricted triplet calculation as your starting guess. Or you can use the keyword "stable" with appropriate options. Per-Ola Sent from my iPhone > On 13 Jul 2017, at 10:52, jiandong Guo guojiandong13]*[mails.ucas.ac.cn wrote: > > > Sent to CCL by: "jiandong Guo" [guojiandong13|a|mails.ucas.ac.cn] > Dear everyone > My name is Jiandong Guo, a student from Chinese academy of sciences. > Recently, I come across a problem about how to calculate the probability > jumping from the closed shell singlet state to open shell singlet > state(symmetry broken) using Gaussian software. I know the conversion from > singlet to triplet through spin-orbit coupling ,but I do not know how to > converse from closed shell singlet state to open shell singlet state. Could > someone give me some suggestions? I would like to know the key word to finish > this task. Would you like to give me a example? > > Best Wishes > > Jiandong Guo> https://clicktime.symantec.com/a/1/GV6_gkzncC2M6HtbVUJWNJC6TOX5_7s4rjZNwGpTw0M=?d=u2Q5aVNS1RErF3rFdcuFVxtaipKTcFwfo0I2Y3aqO9kn-GuYGMl-_1VaHz6uevklWUaHVt1Lbnh3zws74PHxyr65sWnqHsLn426PZWH5yPqBSMZWGThUU6i8r0zyVpLMhwJbFdFRXQFTJHGa-7S3OJK20dgupexWFxM6YudPCoGKntsMuumvq0qsnrxcN4-lWqnzh_ww1rASOKL9Rn5pZ5CwXWXTfrBpye9fpYj0D_TerLBTEb7JtGgOC07kloY9tuUqTLyrSIpRF9z2xsK3P7de_-GPxiqI-3vqQk_ZI3Hdk_7VuvXc2s99F644oYAmVga8YmsooDnOJUKQgojIWA8iHFn-WgrV6YrFsY2h5eUEWVy2CeQDecWVa9teh0adXSutWLZe-Bma_qNKGtNxpggJciCZetX5sxFtZ82O9N-03hkPr7H6Dgy1ms0i178lZGoV7Da6L9crN9B1IG-W53j8naiMiITfnYp3wyI4mhE5fyzb0-Sq8OXiotX2&u=http%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_message> 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https://clicktime.symantec.com/a/1/hqdFPJi5KP_sIMZ1jyPBdGCRq2lTONgBxLKsI6vPc28=?d=u2Q5aVNS1RErF3rFdcuFVxtaipKTcFwfo0I2Y3aqO9kn-GuYGMl-_1VaHz6uevklWUaHVt1Lbnh3zws74PHxyr65sWnqHsLn426PZWH5yPqBSMZWGThUU6i8r0zyVpLMhwJbFdFRXQFTJHGa-7S3OJK20dgupexWFxM6YudPCoGKntsMuumvq0qsnrxcN4-lWqnzh_ww1rASOKL9Rn5pZ5CwXWXTfrBpye9fpYj0D_TerLBTEb7JtGgOC07kloY9tuUqTLyrSIpRF9z2xsK3P7de_-GPxiqI-3vqQk_ZI3Hdk_7VuvXc2s99F644oYAmVga8YmsooDnOJUKQgojIWA8iHFn-WgrV6YrFsY2h5eUEWVy2CeQDecWVa9teh0adXSutWLZe-Bma_qNKGtNxpggJciCZetX5sxFtZ82O9N-03hkPr7H6Dgy1ms0i178lZGoV7Da6L9crN9B1IG-W53j8naiMiITfnYp3wyI4mhE5fyzb0-Sq8OXiotX2&u=http%3A%2F%2Fwww.ccl.net%2Fchemistry%2Faboutccl%2Finstructions%2F > > ________________________________ Confidentiality Notice: This message is private and may contain confidential and proprietary information. If you have received this message in error, please notify us and remove it from your system and note that you must not copy, distribute or take any action in reliance on it. Any unauthorized use or disclosure of the contents of this message is not permitted and may be unlawful. From owner-chemistry@ccl.net Thu Jul 13 10:57:00 2017 From: "Jan Labanowski jkl,+,wowway.biz" To: CCL Subject: CCL: The recent Supervision mail to CCL Message-Id: <-52889-170713105608-16799-hQOAJPSd+xab0mRiWrG56A[a]server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 13 Jul 2017 10:55:52 -0400 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [jkl _ wowway.biz] I appologize for the recent message from Elsaid Mohamed with a subject "Supervision!". Somehow my filters missed it that only proves that it was carefully written. Please be careful when responding to such messages. The CCL is not censored and it is only protected by some automatic filters that can only do that much. Jan Labanowski CCL Maintainer jkl#,#ccl.net From owner-chemistry@ccl.net Thu Jul 13 11:32:00 2017 From: "Andrew Jackson andrew.jackson:solvay.com" To: CCL Subject: CCL: Arrhenius parameters/reactivity ratios using Spartan Message-Id: <-52890-170713104741-4570-oKVz50rHkQRry6MDf1ml2g-#-server.ccl.net> X-Original-From: "Andrew Jackson" Date: Thu, 13 Jul 2017 10:47:39 -0400 Sent to CCL by: "Andrew Jackson" [andrew.jackson#solvay.com] Hello- I am interested in computing the reactivity ratios of a set of monomers my company uses in free radical polymerization reactions. Using Spartan, I've located transition states, and the free energies of activation (corrected for translation, vibration, rotation and electronic effects). A number of publications cite the partition function as part of the rate equation, but I'm unsure if I need to do anything further to find them or use them (my assumption is that Spartan's corrections render the partition function unnecessary). Does anyone have experience in this area? Any clarifications to offer? Thanks Andrew Jackson From owner-chemistry@ccl.net Thu Jul 13 12:07:01 2017 From: "Dr.N Sukumar n.sukumar#,#snu.edu.in" To: CCL Subject: CCL: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52891-170713105401-15383-IODrV15LJNXEhZ9yv+qDFQ##server.ccl.net> X-Original-From: "Dr.N Sukumar" Content-Type: multipart/alternative; boundary="94eb2c1cd1fcf7a00405543419c4" Date: Thu, 13 Jul 2017 20:23:53 +0530 MIME-Version: 1.0 Sent to CCL by: "Dr.N Sukumar" [n.sukumar++snu.edu.in] --94eb2c1cd1fcf7a00405543419c4 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable The term "open shell" is used here in a different sense than in quantum chemistry programs. The 2s1 2p1 configuration, for instance, is one where the 2s and 2p sub-shells are not closed, but it can exist in both singlet and triplet states. No way will an "excitation" (short of an ionization) from a singlet (even electron species) result in a doublet (odd electron species)! *N. SukumarProfessor of ChemistryDirector, Center for Informatics**Shiv Nadar University, India* On Thu, Jul 13, 2017 at 4:48 PM, V=C3=ADctor Lua=C3=B1a Cabal victor+/- fluor.quimica.uniovi.es wrote: > > Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [ > victor---fluor.quimica.uniovi.es] > On Thu, Jul 13, 2017 at 03:00:14PM +0530, Dr.N Sukumar n.sukumar- - > snu.edu.in wrote: > > Wouldn't a simple one-electron excitation from a closed shell singlet > state > > yield an open shell singlet? > > There is no such a thing as a open shell singlet. The singlet, > doublet, etc describes the nultiplicity of the electronic state. The > spin multiplicity, in particular, describes the 2S+1 value, being S > que spin quantum number. > > A singlet corresponds to a S=3D0 value and it *must* correspond to a > closed shell. The excitation of a single electron to form a doublet > means a transfer to S=3D1/2. > > You can try studying any basic book on electronic spectroscopy, > for instance. > > Best regards, > Dr. V=C3=ADctor Lua=C3=B1a > > -- > . . "Half of the US people use twitter to form its opinion and ha= lf > / `' \ also elect the US president. I only hope they are not the sam= e > /(o)(o)\ half". --From a sentence by Gore Vidal > /`. \/ .'\ > / '`'` \ > | \'`'`/ | > | |'`'`| | > \/`'`'`'\/ > =3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > ! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! > ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! > ! Universidad de Oviedo, 33006-Oviedo, Spain ! > ! e-mail: ! > ! phone: +34-985-103491 fax: +34-985-103125 ! > +--------------------------------------------+ > GroupPage: > Articles: > git-hub: > ORCID: 0000-0003-4585-4627; RID: H-2045-2015 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --94eb2c1cd1fcf7a00405543419c4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
The term "open shell" is used here in a dif= ferent sense than in quantum chemistry programs. The 2s1 2p1 configuration,= for instance, is one where the 2s and 2p sub-shells are not closed, but it= can exist in both singlet and triplet states.

No way will an = "excitation" (short of an ionization) from a singlet (even electr= on species) result in a doublet (odd electron species)!

=
N. Sukumar
Professor of Chemistry
Director, Center for Infor= matics
Shiv Nadar University, India


On Thu, Jul 13, 2017 at 4:48 PM, V=C3=ADctor= Lua=C3=B1a Cabal victor+/-fluor= .quimica.uniovi.es <owner-chemistry,+,ccl.net> wrote= :

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor---fluor.quimica.uniovi.es]
On Thu, Jul 13, 2017 at 03:00:14PM +0530, Dr.N Sukumar n.sukumar- -snu.edu.in = wrote:
> Wouldn't a simple one-electron excitation from a closed shell sing= let state
> yield an open shell singlet?

There is no such a thing as a open shell singlet. The singlet,
doublet, etc describes the nultiplicity of the electronic state. The
spin multiplicity, in particular, describes the 2S+1 value, being S
que spin quantum number.

A singlet corresponds to a S=3D0 value and it *must* correspond to a
closed shell. The excitation of a single electron to form a doublet
means a transfer to S=3D1/2.

You can try studying any basic book on electronic spectroscopy,
for instance.

Best regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Dr. V=C3=ADctor Lua=C3=B1a<= br>
--
=C2=A0 =C2=A0 .=C2=A0 .=C2=A0 =C2=A0 "Half of the US people use twitte= r to form its opinion and half
=C2=A0 =C2=A0/ `' \=C2=A0 =C2=A0also elect the US president. I only hop= e they are not the same
=C2=A0 /(o)(o)\=C2=A0 half". --From a sentence by Gore Vidal
=C2=A0/`. \/ .'\
/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\
|=C2=A0 \'`'`/=C2=A0 |
|=C2=A0 |'`'`|=C2=A0 |
=C2=A0\/`'`'`'\/
=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. !
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:=C2=A0 <victor]-[fluor.quimica.uniovi.es>=C2= =A0 !
! phone: +34-985-103491=C2=A0 fax: +34-985-103125 !
+--------------------------------------------+
=C2=A0GroupPage: <http://azufre.quimica.uniovi.es/> =C2=A0Articles:=C2=A0 <http://= scholar.google.com/citations?user=3DIbl1BWAAAAAJ&hl=3Des&= gt;
=C2=A0git-hub:=C2=A0 =C2=A0<https://github.com/aoterodelaro= za>
=C2=A0ORCID: 0000-0003-4585-4627; RID: H-2045-2015



-=3D This is automatically added to each message by the mailing script =3D-=
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--94eb2c1cd1fcf7a00405543419c4-- From owner-chemistry@ccl.net Thu Jul 13 12:42:00 2017 From: "Felipe Schneider schneider.felipe.5()gmail.com" To: CCL Subject: CCL: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52892-170713113127-6948-HszkON+GZhAiC4DVQgaY2A++server.ccl.net> X-Original-From: Felipe Schneider Content-Type: multipart/alternative; boundary="001a11c171bce3178e0554349f93" Date: Thu, 13 Jul 2017 15:31:10 +0000 MIME-Version: 1.0 Sent to CCL by: Felipe Schneider [schneider.felipe.5_-_gmail.com] --001a11c171bce3178e0554349f93 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Dr. V=C3=ADctor Lua=C3=B1a, How should one call the singlet resulting from the spin flip of a single unpaired electron of the (ground state) oxygen molecule ? All the best, Felipe Schneider On Thu, 13 Jul 2017 at 10:52 V=C3=ADctor Lua=C3=B1a Cabal victor+/- fluor.quimica.uniovi.es wrote: > > Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [ > victor---fluor.quimica.uniovi.es] > On Thu, Jul 13, 2017 at 03:00:14PM +0530, Dr.N Sukumar n.sukumar- - > snu.edu.in wrote: > > Wouldn't a simple one-electron excitation from a closed shell singlet > state > > yield an open shell singlet? > > There is no such a thing as a open shell singlet. The singlet, > doublet, etc describes the nultiplicity of the electronic state. The > spin multiplicity, in particular, describes the 2S+1 value, being S > que spin quantum number. > > A singlet corresponds to a S=3D0 value and it *must* correspond to a > closed shell. The excitation of a single electron to form a doublet > means a transfer to S=3D1/2. > > You can try studying any basic book on electronic spectroscopy, > for instance. > > Best regards, > Dr. V=C3=ADctor Lua=C3=B1a > > -- > . . "Half of the US people use twitter to form its opinion and ha= lf > / `' \ also elect the US president. I only hope they are not the sam= e > /(o)(o)\ half". --From a sentence by Gore Vidal > /`. \/ .'\ > / '`'` \ > | \'`'`/ | > | |'`'`| | > \/`'`'`'\/ > =3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > ! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. ! > ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! > ! Universidad de Oviedo, 33006-Oviedo, Spain ! > ! e-mail: ! > ! phone: +34-985-103491 <+34%20985%2010%2034%2091> fax: +34-985-103125 > <+34%20985%2010%2031%2025> ! > +--------------------------------------------+ > GroupPage: > Articles: > git-hub: > ORCID: 0000-0003-4585-4627; RID: H-2045-2015 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a11c171bce3178e0554349f93 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Dr. V=C3=ADctor L= ua=C3=B1a,

How should one call the single= t resulting from the spin flip of a single unpaired electron of the (ground state) oxygen= molecule?

All the best,
Felipe Schneider

On Thu, 13 Jul 2017 at 1= 0:52 V=C3=ADctor Lua=C3=B1a Cabal victor+/-fluor.quimica.uniovi.es <owner-chemistry~~ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor---fluor.quimica.uniovi.es]
On Thu, Jul 13, 2017 at 03:00:14PM +0530, Dr.N Sukumar n.sukumar- -snu.edu.in = wrote:
> Wouldn't a simple one-electron excitation from a closed shell sing= let state
> yield an open shell singlet?

There is no such a thing as a open shell singlet. The singlet,
doublet, etc describes the nultiplicity of the electronic state. The
spin multiplicity, in particular, describes the 2S+1 value, being S
que spin quantum number.

A singlet corresponds to a S=3D0 value and it *must* correspond to a
closed shell. The excitation of a single electron to form a doublet
means a transfer to S=3D1/2.

You can try studying any basic book on electronic spectroscopy,
for instance.

Best regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Dr. V=C3=ADctor Lua=C3=B1a<= br>
--
=C2=A0 =C2=A0 .=C2=A0 .=C2=A0 =C2=A0 "Half of the US people use twitte= r to form its opinion and half
=C2=A0 =C2=A0/ `' \=C2=A0 =C2=A0also elect the US president. I only hop= e they are not the same
=C2=A0 /(o)(o)\=C2=A0 half". --From a sentence by Gore Vidal
=C2=A0/`. \/ .'\
/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\
|=C2=A0 \'`'`/=C2=A0 |
|=C2=A0 |'`'`|=C2=A0 |
=C2=A0\/`'`'`'\/
=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. !
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:=C2=A0 <victor]-[fluor.quimica.uniovi.es>=C2=A0 ! ! phone: +34-985-103491=C2=A0 fax: +34-985-103125 ! +--------------------------------------------+
=C2=A0GroupPage: <http://azufre.quimica.uniovi.es/>
=C2=A0Articles:=C2=A0 <http://= scholar.google.com/citations?user=3DIbl1BWAAAAAJ&hl=3Des>
=C2=A0git-hub:=C2=A0 =C2=A0<https://github.com/aoterodelaroza>
=C2=A0ORCID: 0000-0003-4585-4627; RID: H-2045-2015



-=3D This is automatically added to each message by the mailing script =3D-=
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--001a11c171bce3178e0554349f93-- From owner-chemistry@ccl.net Thu Jul 13 13:16:01 2017 From: "Fco. Javier Modrego modrego/a\unizar.es" To: CCL Subject: CCL: how to jump from closed shell singlet state to open shell singlet stat Message-Id: <-52893-170713122233-13411-Ngsboe/wRGQZY7+VDRjK3A|server.ccl.net> X-Original-From: "Fco. Javier Modrego" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 13 Jul 2017 18:22:19 +0200 Mime-Version: 1.0 (Mac OS X Mail 9.3 \(3124\)) Sent to CCL by: "Fco. Javier Modrego" [modrego() unizar.es] Well… not quite. Of course there are such a thing as open shell singlet diradicals. You dont need to look at exotic molecule, you can start with ozone… Greetings F.J. Modrego > El 13 jul 2017, a las 13:18, Víctor Luaña Cabal victor+/-fluor.quimica.uniovi.es escribió: > > > Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor---fluor.quimica.uniovi.es] > On Thu, Jul 13, 2017 at 03:00:14PM +0530, Dr.N Sukumar n.sukumar- -snu.edu.in wrote: > There is no such a thing as a open shell singlet. The singlet, > doublet, etc describes the nultiplicity of the electronic state. The > spin multiplicity, in particular, describes the 2S+1 value, being S > que spin quantum number. > > A singlet corresponds to a S=0 value and it *must* correspond to a > closed shell. The excitation of a single electron to form a doublet > means a transfer to S=1/2. > > You can try studying any basic book on electronic spectroscopy, > for instance. > > Best regards, > Dr. Víctor Luaña Dr. F.J. Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50009 ZARAGOZA SPAIN Tel <34>-976-762288 Fax <34>-976-761187 E-mail: modrego{=}unizar.es From owner-chemistry@ccl.net Thu Jul 13 14:54:01 2017 From: "Peter Kraus peter.kraus]_[geeksonbikes.net" To: CCL Subject: CCL: Arrhenius parameters/reactivity ratios using Spartan Message-Id: <-52894-170713144021-23474-fBht3qFGN25AyEERTNH8gw{=}server.ccl.net> X-Original-From: Peter Kraus Content-Type: multipart/alternative; boundary="94eb2c0d3fa45fa43105543743d8" Date: Thu, 13 Jul 2017 20:40:13 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Kraus [peter.kraus=geeksonbikes.net] --94eb2c0d3fa45fa43105543743d8 Content-Type: text/plain; charset="UTF-8" Dear Andrew, for a similar class of reagents and reactions (eg. H-abstraction or chain transfer in radical reactions), one can assume that the Arrhenius pre-factors will be similar between the compounds, and then the reaction rate depends mainly on the activation barrier (E_TS - E_reactants). However, for a more "proper" treatment, one can start with the simple transition state theory approach: k = (k_B*T/h) * q_TS / q_reactants * exp (-E_A / RT) where one typically needs the partition functions (q), or at least the vibrational frequency of the bond being broken. The activation energy is again the forward reaction barrier. For an even more rigorous approach, I'd suggest plugging the outputs from the QM code into a RRKM/ME solver, such as Mesmer. Hope that helps, Peter On 13 July 2017 at 16:47, Andrew Jackson andrew.jackson:solvay.com < owner-chemistry()ccl.net> wrote: > > Sent to CCL by: "Andrew Jackson" [andrew.jackson#solvay.com] > Hello- > > I am interested in computing the reactivity ratios of a set of monomers my > company uses in free radical polymerization reactions. Using Spartan, I've > located transition states, and the free energies of activation (corrected > for > translation, vibration, rotation and electronic effects). > > A number of publications cite the partition function as part of the rate > equation, but I'm unsure if I need to do anything further to find them or > use > them (my assumption is that Spartan's corrections render the partition > function > unnecessary). > > Does anyone have experience in this area? Any clarifications to offer? > > Thanks > Andrew Jackson> > > -- Sent from your iPhone. No, really. --94eb2c0d3fa45fa43105543743d8 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Andrew,

fo= r a similar class of reagents and reactions (eg. H-abstraction or chain tra= nsfer in radical reactions), one can assume that the Arrhenius pre-factors = will be similar between the compounds, and then the reaction rate depends m= ainly on the activation barrier (E_TS - E_reactants).

However,= for a more "proper" treatment, one can start with the simple tra= nsition state theory approach:

k =3D (k_B*T/h) * q_TS / q_reac= tants * exp (-E_A / RT)

where one typically needs the partitio= n functions (q), or at least the vibrational frequency of the bond being br= oken. The activation energy is again the forward reaction barrier. For an e= ven more rigorous approach, I'd suggest plugging the outputs from the Q= M code into a RRKM/ME solver, such as Mesmer.

Hope that helps,=

Peter

On 13 July 2017 at 16:47, Andrew Jackson andrew.jackson:solvay.com <owner-chemistry()ccl.net&g= t; wrote:

Sent to CCL by: "Andrew=C2=A0 Jackson" [andrew.jackson#solvay.com] Hello-

I am interested in computing the reactivity ratios of a set of monomers my<= br> company uses in free radical polymerization reactions.=C2=A0 Using Spartan,= I've
located transition states, and the free energies of activation (corrected f= or
translation, vibration, rotation and electronic effects).

A number of publications cite the partition function as part of the rate equation, but I'm unsure if I need to do anything further to find them = or use
them (my assumption is that Spartan's corrections render the partition = function
unnecessary).

Does anyone have experience in this area?=C2=A0 Any clarifications to offer= ?

Thanks
Andrew Jackson



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